2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine

C42H30IrN2O-2 — CID 153423461

About 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine

2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine (PubChem CID 153423461) has the molecular formula C42H30IrN2O-2 and a molecular weight of 770.93 g/mol. Its IUPAC name is 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine.

Molecular Properties

• Compound Name: 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
• PubChem CID: 153423461
• Molecular Formula: C42H30IrN2O-2
• Molecular Weight: 770.93 g/mol
• Exact Mass: 771.20
• IUPAC Name: 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c2)nc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
• InChI: InChI=1S/C30H20NO.C12H10N.Ir/c1-20-12-17-28(31-19-20)24-7-4-6-23(18-24)21-13-15-22(16-14-21)25-9-5-10-27-26-8-2-3-11-29(26)32-30(25)27;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-19H,1H3;2-7,9H,1H3;/q2*-1
• InChIKey: NYGVPLLPRJYTLS-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine?

The IUPAC name of 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine (CID 153423461) is 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine.

What is the SMILES notation for 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine?

The canonical SMILES for 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine is Cc1ccc(-c2[c-]ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c2)nc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].

What is the InChIKey of 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine?

The InChIKey is NYGVPLLPRJYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20NO.C12H10N.Ir/c1-20-12-17-28(31-19-20)24-7-4-6-23(18-24)21-13-15-22(16-14-21)25-9-5-10-27-26-8-2-3-11-29(26)32-30(25)27;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-19H,1H3;2-7,9H,1H3;/q2*-1;.

What are the key properties of 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine?

2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine has a molecular weight of 770.93 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine is sourced from PubChem (CID 153423461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).